Geometry & MOs

Info

ID:	137834
PubChem CID:	52270134
Reduced:	O2N6C21H27 (1)
Stoich.:	A2B6C21D27 (1)
Weight, g/mol:	353.094646
ΔH_f, kcal/mol:	26.23
Dipole, Da:	3.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.997606
Charge, e:	0

Chem-info

IUPAC name:

1-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea

Drug info:

PubChemData

Smile

C1CC[NH+](CC1)[C@@H](CNC(=O)NCC2=C(N=CC=C2)N3C=CC=N3)C4=CC=CO4

DOS

IR

Vibrations